1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C16H28IN3OS — CID 111575540

IUPAC1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1cccs1.I
InChIInChI=1S/C16H27N3OS.HI/c1-17-16(19-13-15-9-6-12-21-15)18-10-11-20-14-7-4-2-3-5-8-14;/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3,(H2,17,18,19);1H
InChIKeyJVGPWCUOUQUDMD-UHFFFAOYSA-N
MW437.39 g/mol
LogP3.77
Rot. Bonds6

About 1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111575540) has the molecular formula C16H28IN3OS and a molecular weight of 437.39 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111575540
Molecular FormulaC16H28IN3OS
Molecular Weight437.39 g/mol
Exact Mass437.10
IUPAC Name1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1cccs1.I
InChIInChI=1S/C16H27N3OS.HI/c1-17-16(19-13-15-9-6-12-21-15)18-10-11-20-14-7-4-2-3-5-8-14;/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3,(H2,17,18,19);1H
InChIKeyJVGPWCUOUQUDMD-UHFFFAOYSA-N
XLogP3.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111575224
1-(3-cyclopentylpropyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257332
2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783436
1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575926
1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111576248
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257768
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260178
1-(2-cycloheptyloxyethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111576372
1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111576071
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111398265
methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111576110
1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111575786

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111575540) is 1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCc1cccs1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JVGPWCUOUQUDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.HI/c1-17-16(19-13-15-9-6-12-21-15)18-10-11-20-14-7-4-2-3-5-8-14;/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 437.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111575540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).